4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile

C19H17N5O — CID 112904860

IUPAC4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H17N5O/c1-2-25-17-6-4-3-5-16(17)23-18-11-12-21-19(24-18)22-15-9-7-14(13-20)8-10-15/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyKEHZEWRZOYRAQP-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.23
Rot. Bonds6

About 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112904860) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112904860
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
SMILESCCOc1ccccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H17N5O/c1-2-25-17-6-4-3-5-16(17)23-18-11-12-21-19(24-18)22-15-9-7-14(13-20)8-10-15/h3-12H,2H2,1H3,(H2,21,22,23,24)
InChIKeyKEHZEWRZOYRAQP-UHFFFAOYSA-N
XLogP4.23
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
2-N-(2-ethoxyphenyl)-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904866
2-N-(2-ethoxyphenyl)-4-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112902830
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930861
2-(2-ethoxyanilino)pyridine-4-carbonitrile
CID 24704594
4-[[2-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193845
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-N-(2-ethoxyphenyl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112904843
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
2-N-(2,5-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112902522
4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 171436833
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile (CID 112904860) is 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile is CCOc1ccccc1Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KEHZEWRZOYRAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-2-25-17-6-4-3-5-16(17)23-18-11-12-21-19(24-18)22-15-9-7-14(13-20)8-10-15/h3-12H,2H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112904860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).